(Q37329344)

19 August 2017

On the construction of diabatic and adiabatic potential energy surfaces based on ab initio valence bond theory (English)

1 reference

19 August 2017

1 reference

Lingchun Song

1

1 reference

19 August 2017

Jiali Gao

series ordinal

2

1 reference

19 August 2017

language of work or name

English

0 references

publication date

1 December 2008

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Journal of Physical Chemistry A

19 August 2017

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19 August 2017

112

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19 August 2017

50

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19 August 2017

12925-12935

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Enzymatic catalysis and transfers in solution. I. Theory and computations, a unified view

19 August 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2736346

A survey of recent developments in ab initio valence bond theory

6 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2736346

The Menshutkin reaction in the gas phase and in aqueous solution: a valence bond study.

6 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2736346

Unravelling the origin of intermolecular interactions using absolutely localized molecular orbitals

2 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2736346

Theoretical analysis of the rotational barrier of ethane.

2 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2736346

Optimizing the performance of the multiconfiguration molecular mechanics method.

2 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2736346

Using the constrained DFT approach in generating diabatic surfaces and off diagonal empirical valence bond terms for modeling reactions in condensed phases

2 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2736346

An efficient self-consistent field method for large systems of weakly interacting components.

2 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2736346

Polarization and charge-transfer effects in aqueous solution via ab initio QM/MM simulations

2 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2736346

XMVB: a program for ab initio nonorthogonal valence bond computations

2 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2736346

Charge-transfer mechanism for electrophilic aromatic nitration and nitrosation via the convergence of (ab initio) molecular-orbital and Marcus-Hush theories with experiments

2 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2736346

Cation-pi interactions: an energy decomposition analysis and its implication in delta-opioid receptor-ligand binding

2 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2736346

The Magnitude of Hyperconjugation in Ethane: A Perspective from Ab Initio Valence Bond Theory

2 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2736346

A linear-scaling self-consistent generalization of the multistate empirical valence bond method for multiple excess protons in aqueous systems

2 September 2018

1 reference

12 December 2020

Identity SN2 reactions X- + CH3X --> XCH3 + X- (X=F, Cl, Br, and I) in vacuum and in aqueous solution: a valence bond study

1 reference

12 December 2020

Amine-hydrogen halide complexes: experimental electric dipole moments and a theoretical decomposition of dipole moments and binding energies

1 reference

12 December 2020

Two-state model based on the block-localized wave function method

1 reference

12 December 2020

Multiconfiguration Molecular Mechanics Based on Combined Quantum Mechanical and Molecular Mechanical Calculations.

1 reference

12 December 2020

Empirical Valence-Bond Models for Reactive Potential Energy Surfaces Using Distributed Gaussians

1 reference

12 December 2020

Identifiers

DOI

10.1021/JP803050E

1 reference

release_jho24yybqrea7bzy7gozhj26ee

19 August 2017

1 reference

Fatcat

https://api.fatcat.wiki/v0/release/jho24yybqrea7bzy7gozhj26ee

24 November 2022

mapped directly with Wikidata item

1 reference

19 August 2017

PubMed publication ID

18828577

1 reference